[4-methyl-6-[(3-methylcyclohexyl)methyl]thiepan-3-yl]oxidanium

C15H29OS+ — CID 163514925

IUPAC[4-methyl-6-[(3-methylcyclohexyl)methyl]thiepan-3-yl]oxidanium
SMILESCC1CCCC(CC2CSCC([OH2+])C(C)C2)C1
InChIInChI=1S/C15H28OS/c1-11-4-3-5-13(6-11)8-14-7-12(2)15(16)10-17-9-14/h11-16H,3-10H2,1-2H3/p+1
InChIKeyDFWNAFHPZRXCMJ-UHFFFAOYSA-O
MW257.46 g/mol
LogP3.69
Rot. Bonds2

About [4-methyl-6-[(3-methylcyclohexyl)methyl]thiepan-3-yl]oxidanium

[4-methyl-6-[(3-methylcyclohexyl)methyl]thiepan-3-yl]oxidanium (PubChem CID 163514925) has the molecular formula C15H29OS+ and a molecular weight of 257.46 g/mol. Its IUPAC name is [4-methyl-6-[(3-methylcyclohexyl)methyl]thiepan-3-yl]oxidanium.

Molecular Properties

Compound Name[4-methyl-6-[(3-methylcyclohexyl)methyl]thiepan-3-yl]oxidanium
PubChem CID163514925
Molecular FormulaC15H29OS+
Molecular Weight257.46 g/mol
Exact Mass257.19
IUPAC Name[4-methyl-6-[(3-methylcyclohexyl)methyl]thiepan-3-yl]oxidanium
SMILESCC1CCCC(CC2CSCC([OH2+])C(C)C2)C1
InChIInChI=1S/C15H28OS/c1-11-4-3-5-13(6-11)8-14-7-12(2)15(16)10-17-9-14/h11-16H,3-10H2,1-2H3/p+1
InChIKeyDFWNAFHPZRXCMJ-UHFFFAOYSA-O
XLogP3.69
TPSA22.90 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.46
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-Ethyl-2,3-dimethylthian-4-ol
CID 3430060
2-(Methylthiomethyl)cyclohexan-1-ol
CID 126972050
2,6-Bis(methylthiomethyl)cyclohexan-1-ol
CID 129773590
1-Tert-butylsulfanyl-3-(3,3-difluorocyclohexyl)propan-2-ol
CID 114224697
1-(3,3-Difluorocyclohexyl)-3-(2-methylpropylsulfanyl)propan-2-ol
CID 114224698
(2R,3R)-6-cyclohexyl-1-propan-2-ylsulfanylhexane-2,3-diol
CID 18642363
2,6-Dimethyl-4-(methylsulfanylmethyl)cyclohexan-1-ol
CID 18739538
2-(Cyclohexylmethyl)-3-hexadecylsulfanylpropan-1-ol
CID 20462218
1-Cyclohexyl-3-ethylsulfanylpropan-2-ol
CID 21710567
1-Butylsulfanyl-3-cyclohexylpropan-2-ol
CID 22014258
(5S)-5-tert-butylsulfanyl-3,6-dimethyloctan-4-ol
CID 57047335
(5R)-5-tert-butylsulfanyl-3,6-dimethyloctan-4-ol
CID 57286129

Frequently Asked Questions

What is the IUPAC name of [4-methyl-6-[(3-methylcyclohexyl)methyl]thiepan-3-yl]oxidanium?
The IUPAC name of [4-methyl-6-[(3-methylcyclohexyl)methyl]thiepan-3-yl]oxidanium (CID 163514925) is [4-methyl-6-[(3-methylcyclohexyl)methyl]thiepan-3-yl]oxidanium.
What is the SMILES notation for [4-methyl-6-[(3-methylcyclohexyl)methyl]thiepan-3-yl]oxidanium?
The canonical SMILES for [4-methyl-6-[(3-methylcyclohexyl)methyl]thiepan-3-yl]oxidanium is CC1CCCC(CC2CSCC([OH2+])C(C)C2)C1.
What is the InChIKey of [4-methyl-6-[(3-methylcyclohexyl)methyl]thiepan-3-yl]oxidanium?
The InChIKey is DFWNAFHPZRXCMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H28OS/c1-11-4-3-5-13(6-11)8-14-7-12(2)15(16)10-17-9-14/h11-16H,3-10H2,1-2H3/p+1.
What are the key properties of [4-methyl-6-[(3-methylcyclohexyl)methyl]thiepan-3-yl]oxidanium?
[4-methyl-6-[(3-methylcyclohexyl)methyl]thiepan-3-yl]oxidanium has a molecular weight of 257.46 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-6-[(3-methylcyclohexyl)methyl]thiepan-3-yl]oxidanium is sourced from PubChem (CID 163514925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).