(2-octylphenyl)methanethiol

C15H24S — CID 173166985

IUPAC(2-octylphenyl)methanethiol
SMILESCCCCCCCCc1ccccc1CS
InChIInChI=1S/C15H24S/c1-2-3-4-5-6-7-10-14-11-8-9-12-15(14)13-16/h8-9,11-12,16H,2-7,10,13H2,1H3
InChIKeyRUHQTMYEGROGSO-UHFFFAOYSA-N
MW236.42 g/mol
LogP5.02
Rot. Bonds8

About (2-octylphenyl)methanethiol

(2-octylphenyl)methanethiol (PubChem CID 173166985) has the molecular formula C15H24S and a molecular weight of 236.42 g/mol. Its IUPAC name is (2-octylphenyl)methanethiol.

Molecular Properties

Compound Name(2-octylphenyl)methanethiol
PubChem CID173166985
Molecular FormulaC15H24S
Molecular Weight236.42 g/mol
Exact Mass236.16
IUPAC Name(2-octylphenyl)methanethiol
SMILESCCCCCCCCc1ccccc1CS
InChIInChI=1S/C15H24S/c1-2-3-4-5-6-7-10-14-11-8-9-12-15(14)13-16/h8-9,11-12,16H,2-7,10,13H2,1H3
InChIKeyRUHQTMYEGROGSO-UHFFFAOYSA-N
XLogP5.02
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.42
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
1,2-dihexylbenzene;hydrate
CID 172833093
1-ethyl-2-henicosylbenzene
CID 141174443
1,2-didecylbenzene;phosphonous acid
CID 70526437
ethane;(2-propylphenyl)methanethiol
CID 142320785
1-(chloromethyl)-2-decylbenzene
CID 14385709
carbonic acid;1,2-dihexylbenzene
CID 174444225
(2-heptylphenyl)methanamine
CID 57355618

Frequently Asked Questions

What is the IUPAC name of (2-octylphenyl)methanethiol?
The IUPAC name of (2-octylphenyl)methanethiol (CID 173166985) is (2-octylphenyl)methanethiol.
What is the SMILES notation for (2-octylphenyl)methanethiol?
The canonical SMILES for (2-octylphenyl)methanethiol is CCCCCCCCc1ccccc1CS.
What is the InChIKey of (2-octylphenyl)methanethiol?
The InChIKey is RUHQTMYEGROGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24S/c1-2-3-4-5-6-7-10-14-11-8-9-12-15(14)13-16/h8-9,11-12,16H,2-7,10,13H2,1H3.
What are the key properties of (2-octylphenyl)methanethiol?
(2-octylphenyl)methanethiol has a molecular weight of 236.42 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-octylphenyl)methanethiol is sourced from PubChem (CID 173166985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).