[1-[(2-methyloxolan-3-yl)sulfanylmethyl]cycloheptyl]methanethiol

C14H26OS2 — CID 107766428

IUPAC[1-[(2-methyloxolan-3-yl)sulfanylmethyl]cycloheptyl]methanethiol
SMILESCC1OCCC1SCC1(CS)CCCCCC1
InChIInChI=1S/C14H26OS2/c1-12-13(6-9-15-12)17-11-14(10-16)7-4-2-3-5-8-14/h12-13,16H,2-11H2,1H3
InChIKeyPYERPEAJFSARCL-UHFFFAOYSA-N
MW274.49 g/mol
LogP4.17
Rot. Bonds4

About [1-[(2-methyloxolan-3-yl)sulfanylmethyl]cycloheptyl]methanethiol

[1-[(2-methyloxolan-3-yl)sulfanylmethyl]cycloheptyl]methanethiol (PubChem CID 107766428) has the molecular formula C14H26OS2 and a molecular weight of 274.49 g/mol. Its IUPAC name is [1-[(2-methyloxolan-3-yl)sulfanylmethyl]cycloheptyl]methanethiol.

Molecular Properties

Compound Name[1-[(2-methyloxolan-3-yl)sulfanylmethyl]cycloheptyl]methanethiol
PubChem CID107766428
Molecular FormulaC14H26OS2
Molecular Weight274.49 g/mol
Exact Mass274.14
IUPAC Name[1-[(2-methyloxolan-3-yl)sulfanylmethyl]cycloheptyl]methanethiol
SMILESCC1OCCC1SCC1(CS)CCCCCC1
InChIInChI=1S/C14H26OS2/c1-12-13(6-9-15-12)17-11-14(10-16)7-4-2-3-5-8-14/h12-13,16H,2-11H2,1H3
InChIKeyPYERPEAJFSARCL-UHFFFAOYSA-N
XLogP4.17
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-[(2-methyloxolan-3-yl)sulfanylmethyl]cycloheptyl]methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(Oxan-4-ylsulfanylmethyl)cycloheptyl]methanethiol
CID 80032397
[1-(3-Methoxypropylsulfanylmethyl)cycloheptyl]methanethiol
CID 80041128
[1-(2-Methoxyethylsulfanylmethyl)cycloheptyl]methanethiol
CID 80041169
2-Ethyl-2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol
CID 106497620
[1-(Oxolan-2-ylmethylsulfanylmethyl)cyclohexyl]methanethiol
CID 106497634
[1-(Oxolan-2-ylmethylsulfanylmethyl)cycloheptyl]methanethiol
CID 106497635
3-[[1-(Bromomethyl)cycloheptyl]methylsulfanyl]-2-methyloxolane
CID 107746831
2-Ethyl-2-[(2-methyloxolan-3-yl)sulfanylmethyl]butane-1-thiol
CID 107766396
[1-[(2-Methyloxolan-3-yl)sulfanylmethyl]cyclopentyl]methanethiol
CID 107766408
2-[(2-Methyloxolan-3-yl)sulfanylmethyl]-2-propylpentane-1-thiol
CID 107766419
[1-[(2-Methyloxolan-3-yl)sulfanylmethyl]cyclohexyl]methanethiol
CID 107766426
2-(Oxolan-2-ylmethylsulfanylmethyl)-2-propylpentane-1-thiol
CID 113841702

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methyloxolan-3-yl)sulfanylmethyl]cycloheptyl]methanethiol?
The IUPAC name of [1-[(2-methyloxolan-3-yl)sulfanylmethyl]cycloheptyl]methanethiol (CID 107766428) is [1-[(2-methyloxolan-3-yl)sulfanylmethyl]cycloheptyl]methanethiol.
What is the SMILES notation for [1-[(2-methyloxolan-3-yl)sulfanylmethyl]cycloheptyl]methanethiol?
The canonical SMILES for [1-[(2-methyloxolan-3-yl)sulfanylmethyl]cycloheptyl]methanethiol is CC1OCCC1SCC1(CS)CCCCCC1.
What is the InChIKey of [1-[(2-methyloxolan-3-yl)sulfanylmethyl]cycloheptyl]methanethiol?
The InChIKey is PYERPEAJFSARCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26OS2/c1-12-13(6-9-15-12)17-11-14(10-16)7-4-2-3-5-8-14/h12-13,16H,2-11H2,1H3.
What are the key properties of [1-[(2-methyloxolan-3-yl)sulfanylmethyl]cycloheptyl]methanethiol?
[1-[(2-methyloxolan-3-yl)sulfanylmethyl]cycloheptyl]methanethiol has a molecular weight of 274.49 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methyloxolan-3-yl)sulfanylmethyl]cycloheptyl]methanethiol is sourced from PubChem (CID 107766428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).