3,3-bis(sulfanyl)propyl N-[3,3-bis(sulfanyl)propyl]carbamate

C7H15NO2S4 — CID 87898694

IUPAC3,3-bis(sulfanyl)propyl N-[3,3-bis(sulfanyl)propyl]carbamate
SMILESO=C(NCCC(S)S)OCCC(S)S
InChIInChI=1S/C7H15NO2S4/c9-7(8-3-1-5(11)12)10-4-2-6(13)14/h5-6,11-14H,1-4H2,(H,8,9)
InChIKeyVPZVUWPPDBUMMH-UHFFFAOYSA-N
MW273.47 g/mol
LogP1.86
Rot. Bonds6

About 3,3-bis(sulfanyl)propyl N-[3,3-bis(sulfanyl)propyl]carbamate

3,3-bis(sulfanyl)propyl N-[3,3-bis(sulfanyl)propyl]carbamate (PubChem CID 87898694) has the molecular formula C7H15NO2S4 and a molecular weight of 273.47 g/mol. Its IUPAC name is 3,3-bis(sulfanyl)propyl N-[3,3-bis(sulfanyl)propyl]carbamate.

Molecular Properties

Compound Name3,3-bis(sulfanyl)propyl N-[3,3-bis(sulfanyl)propyl]carbamate
PubChem CID87898694
Molecular FormulaC7H15NO2S4
Molecular Weight273.47 g/mol
Exact Mass273.00
IUPAC Name3,3-bis(sulfanyl)propyl N-[3,3-bis(sulfanyl)propyl]carbamate
SMILESO=C(NCCC(S)S)OCCC(S)S
InChIInChI=1S/C7H15NO2S4/c9-7(8-3-1-5(11)12)10-4-2-6(13)14/h5-6,11-14H,1-4H2,(H,8,9)
InChIKeyVPZVUWPPDBUMMH-UHFFFAOYSA-N
XLogP1.86
TPSA38.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.47
LogP ≤ 51.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,3-bis(sulfanyl)propyl 2-sulfanylacetate
CID 57040790
2-methoxyethyl N-[2-(2-methoxyethoxycarbonylamino)ethyl]carbamate
CID 118910846
2-hydroxyethyl N-(3-hydroxy-4-methoxybutyl)carbamate
CID 106248555
2-hydroxyethyl N-(5-methylhexyl)carbamate
CID 115327389
2-hydroxyethyl N-propylcarbamate
CID 15560805
4-hydroxybutyl N-[4-(4-hydroxybutoxycarbonylamino)butyl]carbamate
CID 175946939
3-(dimethylamino)pentyl N-butylcarbamate;dihydrochloride
CID 160545777
3-phenylbutyl N-(2-acetamidoethyl)carbamate
CID 6734518
5-(butoxycarbonylamino)-2-methylpentanoic acid
CID 87521921
butyl N-butylcarbamate;molecular hydrogen
CID 142164887
undecyl N-octylcarbamate
CID 168918698
propyl N-octylcarbamate
CID 18951449

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(sulfanyl)propyl N-[3,3-bis(sulfanyl)propyl]carbamate?
The IUPAC name of 3,3-bis(sulfanyl)propyl N-[3,3-bis(sulfanyl)propyl]carbamate (CID 87898694) is 3,3-bis(sulfanyl)propyl N-[3,3-bis(sulfanyl)propyl]carbamate.
What is the SMILES notation for 3,3-bis(sulfanyl)propyl N-[3,3-bis(sulfanyl)propyl]carbamate?
The canonical SMILES for 3,3-bis(sulfanyl)propyl N-[3,3-bis(sulfanyl)propyl]carbamate is O=C(NCCC(S)S)OCCC(S)S.
What is the InChIKey of 3,3-bis(sulfanyl)propyl N-[3,3-bis(sulfanyl)propyl]carbamate?
The InChIKey is VPZVUWPPDBUMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S4/c9-7(8-3-1-5(11)12)10-4-2-6(13)14/h5-6,11-14H,1-4H2,(H,8,9).
What are the key properties of 3,3-bis(sulfanyl)propyl N-[3,3-bis(sulfanyl)propyl]carbamate?
3,3-bis(sulfanyl)propyl N-[3,3-bis(sulfanyl)propyl]carbamate has a molecular weight of 273.47 g/mol, XLogP of 1.86, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(sulfanyl)propyl N-[3,3-bis(sulfanyl)propyl]carbamate is sourced from PubChem (CID 87898694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).