3-(1-methoxypropan-2-yl)hexane-1-thiol

C10H22OS — CID 123776055

IUPAC3-(1-methoxypropan-2-yl)hexane-1-thiol
SMILESCCCC(CCS)C(C)COC
InChIInChI=1S/C10H22OS/c1-4-5-10(6-7-12)9(2)8-11-3/h9-10,12H,4-8H2,1-3H3
InChIKeyFBHSHEXNQVFTKQ-UHFFFAOYSA-N
MW190.35 g/mol
LogP3.01
Rot. Bonds7

About 3-(1-methoxypropan-2-yl)hexane-1-thiol

3-(1-methoxypropan-2-yl)hexane-1-thiol (PubChem CID 123776055) has the molecular formula C10H22OS and a molecular weight of 190.35 g/mol. Its IUPAC name is 3-(1-methoxypropan-2-yl)hexane-1-thiol.

Molecular Properties

Compound Name3-(1-methoxypropan-2-yl)hexane-1-thiol
PubChem CID123776055
Molecular FormulaC10H22OS
Molecular Weight190.35 g/mol
Exact Mass190.14
IUPAC Name3-(1-methoxypropan-2-yl)hexane-1-thiol
SMILESCCCC(CCS)C(C)COC
InChIInChI=1S/C10H22OS/c1-4-5-10(6-7-12)9(2)8-11-3/h9-10,12H,4-8H2,1-3H3
InChIKeyFBHSHEXNQVFTKQ-UHFFFAOYSA-N
XLogP3.01
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-dimethoxy-2-(methoxymethyl)-3-methylbutane
CID 59866935
1-methoxy-3-methylhexan-2-amine
CID 105008836
8-(methoxymethyl)-2,6,7-trimethyl-5-propyldodecane
CID 172616922
4,5-diethyloctane
CID 519254
N-(1-methoxypropan-2-yl)pentan-2-amine
CID 43191929
3,4,9-trimethyl-8-propylundecane
CID 90901381
(3-methyl-2-propylpentoxy)phosphane
CID 123507297
1-methoxy-2,10,24-trimethylheptacosane
CID 86172880
ethane;4-(methoxymethyl)heptane;propane
CID 168880885
1,2-dimethoxypentane
CID 22961171
1-methoxy-N,2,6-trimethylnonan-4-amine
CID 105138093
(3R)-8-(methoxymethyl)-3,7-dimethyl-6-propyldodecane
CID 172616679

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxypropan-2-yl)hexane-1-thiol?
The IUPAC name of 3-(1-methoxypropan-2-yl)hexane-1-thiol (CID 123776055) is 3-(1-methoxypropan-2-yl)hexane-1-thiol.
What is the SMILES notation for 3-(1-methoxypropan-2-yl)hexane-1-thiol?
The canonical SMILES for 3-(1-methoxypropan-2-yl)hexane-1-thiol is CCCC(CCS)C(C)COC.
What is the InChIKey of 3-(1-methoxypropan-2-yl)hexane-1-thiol?
The InChIKey is FBHSHEXNQVFTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22OS/c1-4-5-10(6-7-12)9(2)8-11-3/h9-10,12H,4-8H2,1-3H3.
What are the key properties of 3-(1-methoxypropan-2-yl)hexane-1-thiol?
3-(1-methoxypropan-2-yl)hexane-1-thiol has a molecular weight of 190.35 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxypropan-2-yl)hexane-1-thiol is sourced from PubChem (CID 123776055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).