(4S)-2,3,5-trimethyl-1-sulfanyldodecan-4-ol

C15H32OS — CID 173156608

IUPAC(4S)-2,3,5-trimethyl-1-sulfanyldodecan-4-ol
SMILESCCCCCCCC(C)[C@H](O)C(C)C(C)CS
InChIInChI=1S/C15H32OS/c1-5-6-7-8-9-10-12(2)15(16)14(4)13(3)11-17/h12-17H,5-11H2,1-4H3/t12?,13?,14?,15-/m0/s1
InChIKeyFRCZDAQFAHRTAQ-BOADVZGGSA-N
MW260.49 g/mol
LogP4.55
Rot. Bonds10

About (4S)-2,3,5-trimethyl-1-sulfanyldodecan-4-ol

(4S)-2,3,5-trimethyl-1-sulfanyldodecan-4-ol (PubChem CID 173156608) has the molecular formula C15H32OS and a molecular weight of 260.49 g/mol. Its IUPAC name is (4S)-2,3,5-trimethyl-1-sulfanyldodecan-4-ol.

Molecular Properties

Compound Name(4S)-2,3,5-trimethyl-1-sulfanyldodecan-4-ol
PubChem CID173156608
Molecular FormulaC15H32OS
Molecular Weight260.49 g/mol
Exact Mass260.22
IUPAC Name(4S)-2,3,5-trimethyl-1-sulfanyldodecan-4-ol
SMILESCCCCCCCC(C)[C@H](O)C(C)C(C)CS
InChIInChI=1S/C15H32OS/c1-5-6-7-8-9-10-12(2)15(16)14(4)13(3)11-17/h12-17H,5-11H2,1-4H3/t12?,13?,14?,15-/m0/s1
InChIKeyFRCZDAQFAHRTAQ-BOADVZGGSA-N
XLogP4.55
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.49
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(5S,6S,7R,8R)-5,7-dimethyltridecane-6,8-diol
CID 102436924
(2R,3R)-3-methylpentadecan-2-ol
CID 94864867
2,3-dimethylnonacosane
CID 71331945
8,9-dimethylhexacosane
CID 160651612
16,17-dimethyltritriacontane
CID 91506561
(10S,11S)-10,11-dimethylicosane
CID 14870619
11,12-dimethyloctacosane
CID 23345853
11,12-dimethyltricosane
CID 173430605
7-methylhexadecan-8-ol
CID 122652609
1-sulfanylpentadecan-2-ol
CID 19983401
8-methyltetradecan-7-ol
CID 88908615
2-methylicosane-1-thiol
CID 87259428

Frequently Asked Questions

What is the IUPAC name of (4S)-2,3,5-trimethyl-1-sulfanyldodecan-4-ol?
The IUPAC name of (4S)-2,3,5-trimethyl-1-sulfanyldodecan-4-ol (CID 173156608) is (4S)-2,3,5-trimethyl-1-sulfanyldodecan-4-ol.
What is the SMILES notation for (4S)-2,3,5-trimethyl-1-sulfanyldodecan-4-ol?
The canonical SMILES for (4S)-2,3,5-trimethyl-1-sulfanyldodecan-4-ol is CCCCCCCC(C)[C@H](O)C(C)C(C)CS.
What is the InChIKey of (4S)-2,3,5-trimethyl-1-sulfanyldodecan-4-ol?
The InChIKey is FRCZDAQFAHRTAQ-BOADVZGGSA-N. The full InChI is InChI=1S/C15H32OS/c1-5-6-7-8-9-10-12(2)15(16)14(4)13(3)11-17/h12-17H,5-11H2,1-4H3/t12?,13?,14?,15-/m0/s1.
What are the key properties of (4S)-2,3,5-trimethyl-1-sulfanyldodecan-4-ol?
(4S)-2,3,5-trimethyl-1-sulfanyldodecan-4-ol has a molecular weight of 260.49 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,3,5-trimethyl-1-sulfanyldodecan-4-ol is sourced from PubChem (CID 173156608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).