12-[[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]dodecan-1-amine

C30H53NS7 — CID 101253027

IUPAC12-[[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]dodecan-1-amine
SMILESCCCCCCSC1=C(SCCCCCC)SC(=C2SC=C(SCCCCCCCCCCCCN)S2)S1
InChIInChI=1S/C30H53NS7/c1-3-5-7-18-23-33-27-28(34-24-19-8-6-4-2)38-30(37-27)29-35-25-26(36-29)32-22-20-16-14-12-10-9-11-13-15-17-21-31/h25H,3-24,31H2,1-2H3
InChIKeyVCKNZLZQAAFQCV-UHFFFAOYSA-N
MW652.23 g/mol
LogP13.22
Rot. Bonds25

About 12-[[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]dodecan-1-amine

12-[[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]dodecan-1-amine (PubChem CID 101253027) has the molecular formula C30H53NS7 and a molecular weight of 652.23 g/mol. Its IUPAC name is 12-[[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]dodecan-1-amine.

Molecular Properties

Compound Name12-[[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]dodecan-1-amine
PubChem CID101253027
Molecular FormulaC30H53NS7
Molecular Weight652.23 g/mol
Exact Mass651.22
IUPAC Name12-[[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]dodecan-1-amine
SMILESCCCCCCSC1=C(SCCCCCC)SC(=C2SC=C(SCCCCCCCCCCCCN)S2)S1
InChIInChI=1S/C30H53NS7/c1-3-5-7-18-23-33-27-28(34-24-19-8-6-4-2)38-30(37-27)29-35-25-26(36-29)32-22-20-16-14-12-10-9-11-13-15-17-21-31/h25H,3-24,31H2,1-2H3
InChIKeyVCKNZLZQAAFQCV-UHFFFAOYSA-N
XLogP13.22
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.23
LogP ≤ 513.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 12-[[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]dodecan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

3-[[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 101253026
2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(hexadecylsulfanyl)-1,3-dithiole
CID 4231435
2,5-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
CID 15198189
2-(1,3-dithiol-2-ylidene)-4,5-bis(hexylsulfanyl)-1,3-dithiole
CID 15488141
2-[4,5-bis(nonylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dithiol
CID 177460538
2-[4-[(1E,3E)-4-[3,5-bis[(1E,3E)-4-[2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1,3-dithiol-2-ylidene]-4,5-bis(dodecylsulfanyl)-1,3-dithiole
CID 15488148
5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[3-[[2-(1,3-dithiol-2-ylidene)-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
CID 101356004
3-[[(2Z)-2-[4-(2-cyanoethylsulfanyl)-5-hexylsulfanyl-1,3-dithiol-2-ylidene]-5-hexylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
CID 102143834
2-[4,5-bis(bromomethyl)-1,3-dithiol-2-ylidene]-4,5-bis(pentylsulfanyl)-1,3-dithiole
CID 15437517
5,6-bis(hexadecylsulfanyl)-2,3-dihydro-1,4-dithiine
CID 3117137
2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-4,6-dibromothieno[3,4-d][1,3]dithiole
CID 139195535
2,6-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiole
CID 102256588

Frequently Asked Questions

What is the IUPAC name of 12-[[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]dodecan-1-amine?
The IUPAC name of 12-[[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]dodecan-1-amine (CID 101253027) is 12-[[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]dodecan-1-amine.
What is the SMILES notation for 12-[[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]dodecan-1-amine?
The canonical SMILES for 12-[[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]dodecan-1-amine is CCCCCCSC1=C(SCCCCCC)SC(=C2SC=C(SCCCCCCCCCCCCN)S2)S1.
What is the InChIKey of 12-[[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]dodecan-1-amine?
The InChIKey is VCKNZLZQAAFQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53NS7/c1-3-5-7-18-23-33-27-28(34-24-19-8-6-4-2)38-30(37-27)29-35-25-26(36-29)32-22-20-16-14-12-10-9-11-13-15-17-21-31/h25H,3-24,31H2,1-2H3.
What are the key properties of 12-[[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]dodecan-1-amine?
12-[[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]dodecan-1-amine has a molecular weight of 652.23 g/mol, XLogP of 13.22, 25 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]dodecan-1-amine is sourced from PubChem (CID 101253027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).