(S)-2-methyl-N-[(2R)-1-(2-methyl-1,3-dithiolan-2-yl)pent-4-en-2-yl]propane-2-sulfinamide

C13H25NOS3 — CID 142735628

IUPAC(S)-2-methyl-N-[(2R)-1-(2-methyl-1,3-dithiolan-2-yl)pent-4-en-2-yl]propane-2-sulfinamide
SMILESC=CC[C@H](CC1(C)SCCS1)N[S@@](=O)C(C)(C)C
InChIInChI=1S/C13H25NOS3/c1-6-7-11(14-18(15)12(2,3)4)10-13(5)16-8-9-17-13/h6,11,14H,1,7-10H2,2-5H3/t11-,18+/m1/s1
InChIKeyTYNDZKNZNKGHLD-ZMZPIMSZSA-N
MW307.55 g/mol
LogP3.57
Rot. Bonds6

About (S)-2-methyl-N-[(2R)-1-(2-methyl-1,3-dithiolan-2-yl)pent-4-en-2-yl]propane-2-sulfinamide

(S)-2-methyl-N-[(2R)-1-(2-methyl-1,3-dithiolan-2-yl)pent-4-en-2-yl]propane-2-sulfinamide (PubChem CID 142735628) has the molecular formula C13H25NOS3 and a molecular weight of 307.55 g/mol. Its IUPAC name is (S)-2-methyl-N-[(2R)-1-(2-methyl-1,3-dithiolan-2-yl)pent-4-en-2-yl]propane-2-sulfinamide.

Molecular Properties

Compound Name(S)-2-methyl-N-[(2R)-1-(2-methyl-1,3-dithiolan-2-yl)pent-4-en-2-yl]propane-2-sulfinamide
PubChem CID142735628
Molecular FormulaC13H25NOS3
Molecular Weight307.55 g/mol
Exact Mass307.11
IUPAC Name(S)-2-methyl-N-[(2R)-1-(2-methyl-1,3-dithiolan-2-yl)pent-4-en-2-yl]propane-2-sulfinamide
SMILESC=CC[C@H](CC1(C)SCCS1)N[S@@](=O)C(C)(C)C
InChIInChI=1S/C13H25NOS3/c1-6-7-11(14-18(15)12(2,3)4)10-13(5)16-8-9-17-13/h6,11,14H,1,7-10H2,2-5H3/t11-,18+/m1/s1
InChIKeyTYNDZKNZNKGHLD-ZMZPIMSZSA-N
XLogP3.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.55
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-4-[(Z)-2-methylsulfanylethenyl]-1-oxothiolan-3-amine
CID 163874396

Frequently Asked Questions

What is the IUPAC name of (S)-2-methyl-N-[(2R)-1-(2-methyl-1,3-dithiolan-2-yl)pent-4-en-2-yl]propane-2-sulfinamide?
The IUPAC name of (S)-2-methyl-N-[(2R)-1-(2-methyl-1,3-dithiolan-2-yl)pent-4-en-2-yl]propane-2-sulfinamide (CID 142735628) is (S)-2-methyl-N-[(2R)-1-(2-methyl-1,3-dithiolan-2-yl)pent-4-en-2-yl]propane-2-sulfinamide.
What is the SMILES notation for (S)-2-methyl-N-[(2R)-1-(2-methyl-1,3-dithiolan-2-yl)pent-4-en-2-yl]propane-2-sulfinamide?
The canonical SMILES for (S)-2-methyl-N-[(2R)-1-(2-methyl-1,3-dithiolan-2-yl)pent-4-en-2-yl]propane-2-sulfinamide is C=CC[C@H](CC1(C)SCCS1)N[S@@](=O)C(C)(C)C.
What is the InChIKey of (S)-2-methyl-N-[(2R)-1-(2-methyl-1,3-dithiolan-2-yl)pent-4-en-2-yl]propane-2-sulfinamide?
The InChIKey is TYNDZKNZNKGHLD-ZMZPIMSZSA-N. The full InChI is InChI=1S/C13H25NOS3/c1-6-7-11(14-18(15)12(2,3)4)10-13(5)16-8-9-17-13/h6,11,14H,1,7-10H2,2-5H3/t11-,18+/m1/s1.
What are the key properties of (S)-2-methyl-N-[(2R)-1-(2-methyl-1,3-dithiolan-2-yl)pent-4-en-2-yl]propane-2-sulfinamide?
(S)-2-methyl-N-[(2R)-1-(2-methyl-1,3-dithiolan-2-yl)pent-4-en-2-yl]propane-2-sulfinamide has a molecular weight of 307.55 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-methyl-N-[(2R)-1-(2-methyl-1,3-dithiolan-2-yl)pent-4-en-2-yl]propane-2-sulfinamide is sourced from PubChem (CID 142735628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).