2-(4-methylsulfanylbutan-2-yl)heptan-1-ol

C12H26OS — CID 123324658

IUPAC2-(4-methylsulfanylbutan-2-yl)heptan-1-ol
SMILESCCCCCC(CO)C(C)CCSC
InChIInChI=1S/C12H26OS/c1-4-5-6-7-12(10-13)11(2)8-9-14-3/h11-13H,4-10H2,1-3H3
InChIKeyPPBTWAKQUZSEDL-UHFFFAOYSA-N
MW218.41 g/mol
LogP3.56
Rot. Bonds9

About 2-(4-methylsulfanylbutan-2-yl)heptan-1-ol

2-(4-methylsulfanylbutan-2-yl)heptan-1-ol (PubChem CID 123324658) has the molecular formula C12H26OS and a molecular weight of 218.41 g/mol. Its IUPAC name is 2-(4-methylsulfanylbutan-2-yl)heptan-1-ol.

Molecular Properties

Compound Name2-(4-methylsulfanylbutan-2-yl)heptan-1-ol
PubChem CID123324658
Molecular FormulaC12H26OS
Molecular Weight218.41 g/mol
Exact Mass218.17
IUPAC Name2-(4-methylsulfanylbutan-2-yl)heptan-1-ol
SMILESCCCCCC(CO)C(C)CCSC
InChIInChI=1S/C12H26OS/c1-4-5-6-7-12(10-13)11(2)8-9-14-3/h11-13H,4-10H2,1-3H3
InChIKeyPPBTWAKQUZSEDL-UHFFFAOYSA-N
XLogP3.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tetrahydro-2-methyl-5-(1-methylethyl)-2-thiopheneethanol
CID 118437122
2-Cyclopentyl-4-(trifluoromethylsulfanyl)butan-1-ol
CID 116627915
Smd8gkv1UP
CID 146048053
J1Sjx3H46M
CID 146048067
Bljiivbyghcvjb-hosydedbsa-
CID 14383835
Bljiivbyghcvjb-jbldhepksa-
CID 21725923
methyl (3R,4R)-4-cyclohexyl-3-hydroxypentanedithioate
CID 21727024
5-(3,3-Dimethylthiiran-2-yl)-3-methylpentan-1-ol
CID 11355943
5-Methyl-5-tridecylthiolan-2-ol
CID 19833072
2-Cyclopentyl-3-heptadecylsulfanylpropan-1-ol
CID 20462202
2-(Cyclohexylmethyl)-3-hexadecylsulfanylpropan-1-ol
CID 20462218
7-Methylthio-3,7-dimethyloctan-1-ol
CID 21549353

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylbutan-2-yl)heptan-1-ol?
The IUPAC name of 2-(4-methylsulfanylbutan-2-yl)heptan-1-ol (CID 123324658) is 2-(4-methylsulfanylbutan-2-yl)heptan-1-ol.
What is the SMILES notation for 2-(4-methylsulfanylbutan-2-yl)heptan-1-ol?
The canonical SMILES for 2-(4-methylsulfanylbutan-2-yl)heptan-1-ol is CCCCCC(CO)C(C)CCSC.
What is the InChIKey of 2-(4-methylsulfanylbutan-2-yl)heptan-1-ol?
The InChIKey is PPBTWAKQUZSEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26OS/c1-4-5-6-7-12(10-13)11(2)8-9-14-3/h11-13H,4-10H2,1-3H3.
What are the key properties of 2-(4-methylsulfanylbutan-2-yl)heptan-1-ol?
2-(4-methylsulfanylbutan-2-yl)heptan-1-ol has a molecular weight of 218.41 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylbutan-2-yl)heptan-1-ol is sourced from PubChem (CID 123324658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).