[1-(oxolan-2-ylmethylsulfanylmethyl)cycloheptyl]methanethiol

C14H26OS2 — CID 106497635

IUPAC[1-(oxolan-2-ylmethylsulfanylmethyl)cycloheptyl]methanethiol
SMILESSCC1(CSCC2CCCO2)CCCCCC1
InChIInChI=1S/C14H26OS2/c16-11-14(7-3-1-2-4-8-14)12-17-10-13-6-5-9-15-13/h13,16H,1-12H2
InChIKeyYUYHEDWYLXOYOE-UHFFFAOYSA-N
MW274.49 g/mol
LogP4.17
Rot. Bonds5

About [1-(oxolan-2-ylmethylsulfanylmethyl)cycloheptyl]methanethiol

[1-(oxolan-2-ylmethylsulfanylmethyl)cycloheptyl]methanethiol (PubChem CID 106497635) has the molecular formula C14H26OS2 and a molecular weight of 274.49 g/mol. Its IUPAC name is [1-(oxolan-2-ylmethylsulfanylmethyl)cycloheptyl]methanethiol.

Molecular Properties

Compound Name[1-(oxolan-2-ylmethylsulfanylmethyl)cycloheptyl]methanethiol
PubChem CID106497635
Molecular FormulaC14H26OS2
Molecular Weight274.49 g/mol
Exact Mass274.14
IUPAC Name[1-(oxolan-2-ylmethylsulfanylmethyl)cycloheptyl]methanethiol
SMILESSCC1(CSCC2CCCO2)CCCCCC1
InChIInChI=1S/C14H26OS2/c16-11-14(7-3-1-2-4-8-14)12-17-10-13-6-5-9-15-13/h13,16H,1-12H2
InChIKeyYUYHEDWYLXOYOE-UHFFFAOYSA-N
XLogP4.17
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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'}

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Related Compounds

[1-(Oxan-4-ylsulfanylmethyl)cycloheptyl]methanethiol
CID 80032397
2-[[1-(Bromomethyl)cycloheptyl]methylsulfanylmethyl]oxolane
CID 106493704
[1-(Oxolan-2-ylmethylsulfanylmethyl)cyclopentyl]methanethiol
CID 106497627
[1-(Oxolan-2-ylmethylsulfanylmethyl)cyclohexyl]methanethiol
CID 106497634
2-[(2-Methyloxolan-3-yl)sulfanylmethyl]-2-propylpentane-1-thiol
CID 107766419
[1-[(2-Methyloxolan-3-yl)sulfanylmethyl]cyclohexyl]methanethiol
CID 107766426
[1-[(2-Methyloxolan-3-yl)sulfanylmethyl]cycloheptyl]methanethiol
CID 107766428
2-(Oxolan-2-ylmethylsulfanylmethyl)-2-propylpentane-1-thiol
CID 113841702

Frequently Asked Questions

What is the IUPAC name of [1-(oxolan-2-ylmethylsulfanylmethyl)cycloheptyl]methanethiol?
The IUPAC name of [1-(oxolan-2-ylmethylsulfanylmethyl)cycloheptyl]methanethiol (CID 106497635) is [1-(oxolan-2-ylmethylsulfanylmethyl)cycloheptyl]methanethiol.
What is the SMILES notation for [1-(oxolan-2-ylmethylsulfanylmethyl)cycloheptyl]methanethiol?
The canonical SMILES for [1-(oxolan-2-ylmethylsulfanylmethyl)cycloheptyl]methanethiol is SCC1(CSCC2CCCO2)CCCCCC1.
What is the InChIKey of [1-(oxolan-2-ylmethylsulfanylmethyl)cycloheptyl]methanethiol?
The InChIKey is YUYHEDWYLXOYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26OS2/c16-11-14(7-3-1-2-4-8-14)12-17-10-13-6-5-9-15-13/h13,16H,1-12H2.
What are the key properties of [1-(oxolan-2-ylmethylsulfanylmethyl)cycloheptyl]methanethiol?
[1-(oxolan-2-ylmethylsulfanylmethyl)cycloheptyl]methanethiol has a molecular weight of 274.49 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(oxolan-2-ylmethylsulfanylmethyl)cycloheptyl]methanethiol is sourced from PubChem (CID 106497635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).