2-[(2-methyloxolan-3-yl)sulfanylmethyl]-2-propylpentane-1-thiol

C14H28OS2 — CID 107766419

IUPAC2-[(2-methyloxolan-3-yl)sulfanylmethyl]-2-propylpentane-1-thiol
SMILESCCCC(CS)(CCC)CSC1CCOC1C
InChIInChI=1S/C14H28OS2/c1-4-7-14(10-16,8-5-2)11-17-13-6-9-15-12(13)3/h12-13,16H,4-11H2,1-3H3
InChIKeyLUPYTIKELBMAHL-UHFFFAOYSA-N
MW276.51 g/mol
LogP4.41
Rot. Bonds8

About 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-2-propylpentane-1-thiol

2-[(2-methyloxolan-3-yl)sulfanylmethyl]-2-propylpentane-1-thiol (PubChem CID 107766419) has the molecular formula C14H28OS2 and a molecular weight of 276.51 g/mol. Its IUPAC name is 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-2-propylpentane-1-thiol.

Molecular Properties

Compound Name2-[(2-methyloxolan-3-yl)sulfanylmethyl]-2-propylpentane-1-thiol
PubChem CID107766419
Molecular FormulaC14H28OS2
Molecular Weight276.51 g/mol
Exact Mass276.16
IUPAC Name2-[(2-methyloxolan-3-yl)sulfanylmethyl]-2-propylpentane-1-thiol
SMILESCCCC(CS)(CCC)CSC1CCOC1C
InChIInChI=1S/C14H28OS2/c1-4-7-14(10-16,8-5-2)11-17-13-6-9-15-12(13)3/h12-13,16H,4-11H2,1-3H3
InChIKeyLUPYTIKELBMAHL-UHFFFAOYSA-N
XLogP4.41
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.51
LogP ≤ 54.41
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

(2R)-2-ethyl-5-ethylsulfanyl-3,3-dimethyloxolane
CID 89397464
3-(2-Ethoxypropyl)thiolane
CID 174999090
2-(Oxan-4-ylsulfanylmethyl)-2-propylpentane-1-thiol
CID 80032674
2-[[2-(Bromomethyl)-2-propylpentyl]sulfanylmethyl]oxolane
CID 106493707
3,3-Dimethyl-2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol
CID 106497614
2-Ethyl-2-(oxolan-2-ylmethylsulfanylmethyl)butane-1-thiol
CID 106497620
3-Methyl-5-(oxolan-2-ylmethylsulfanyl)pentane-1-thiol
CID 106497621
2-(Oxolan-2-ylmethylsulfanylmethyl)pentane-1-thiol
CID 106497624
[1-(Oxolan-2-ylmethylsulfanylmethyl)cyclopentyl]methanethiol
CID 106497627
[1-(Oxolan-2-ylmethylsulfanylmethyl)cyclohexyl]methanethiol
CID 106497634
[1-(Oxolan-2-ylmethylsulfanylmethyl)cycloheptyl]methanethiol
CID 106497635
[4-(Oxolan-2-ylmethylsulfanylmethyl)oxan-4-yl]methanethiol
CID 106497639

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-2-propylpentane-1-thiol?
The IUPAC name of 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-2-propylpentane-1-thiol (CID 107766419) is 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-2-propylpentane-1-thiol.
What is the SMILES notation for 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-2-propylpentane-1-thiol?
The canonical SMILES for 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-2-propylpentane-1-thiol is CCCC(CS)(CCC)CSC1CCOC1C.
What is the InChIKey of 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-2-propylpentane-1-thiol?
The InChIKey is LUPYTIKELBMAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28OS2/c1-4-7-14(10-16,8-5-2)11-17-13-6-9-15-12(13)3/h12-13,16H,4-11H2,1-3H3.
What are the key properties of 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-2-propylpentane-1-thiol?
2-[(2-methyloxolan-3-yl)sulfanylmethyl]-2-propylpentane-1-thiol has a molecular weight of 276.51 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyloxolan-3-yl)sulfanylmethyl]-2-propylpentane-1-thiol is sourced from PubChem (CID 107766419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).