(2-methyl-5-propan-2-ylphenyl)methanethiol

C11H16S — CID 21131530

IUPAC(2-methyl-5-propan-2-ylphenyl)methanethiol
SMILESCc1ccc(C(C)C)cc1CS
InChIInChI=1S/C11H16S/c1-8(2)10-5-4-9(3)11(6-10)7-12/h4-6,8,12H,7H2,1-3H3
InChIKeyVLXARJXLQKMUMA-UHFFFAOYSA-N
MW180.32 g/mol
LogP3.55
Rot. Bonds2

About (2-methyl-5-propan-2-ylphenyl)methanethiol

(2-methyl-5-propan-2-ylphenyl)methanethiol (PubChem CID 21131530) has the molecular formula C11H16S and a molecular weight of 180.32 g/mol. Its IUPAC name is (2-methyl-5-propan-2-ylphenyl)methanethiol.

Molecular Properties

Compound Name(2-methyl-5-propan-2-ylphenyl)methanethiol
PubChem CID21131530
Molecular FormulaC11H16S
Molecular Weight180.32 g/mol
Exact Mass180.10
IUPAC Name(2-methyl-5-propan-2-ylphenyl)methanethiol
SMILESCc1ccc(C(C)C)cc1CS
InChIInChI=1S/C11H16S/c1-8(2)10-5-4-9(3)11(6-10)7-12/h4-6,8,12H,7H2,1-3H3
InChIKeyVLXARJXLQKMUMA-UHFFFAOYSA-N
XLogP3.55
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.32
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[methyl-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]amino]methanethiol
CID 115228441
N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]propan-2-amine
CID 117044047
2-(2-methyl-5-propan-2-ylphenyl)acetaldehyde
CID 87494149
N,3-dimethyl-2-[(2-methyl-5-propan-2-ylphenyl)methyl]butan-1-amine
CID 116931207
4-(2-methyl-5-propan-2-ylphenyl)butan-1-amine
CID 96657410
2-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]propan-1-amine
CID 143689157
1-methyl-2-(2-phenylethyl)-4-propan-2-ylbenzene
CID 142112281
1-[(2-methyl-5-propan-2-ylphenyl)methyl]cyclopropan-1-amine
CID 117292095
N-[(2-methyl-5-propan-2-ylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206474
N-methyl-N-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]propan-2-amine
CID 117044196
1,2-dimethyl-4-propan-2-ylbenzene;ethane
CID 142019921
N-ethyl-N'-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]ethane-1,2-diamine
CID 115206022

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-propan-2-ylphenyl)methanethiol?
The IUPAC name of (2-methyl-5-propan-2-ylphenyl)methanethiol (CID 21131530) is (2-methyl-5-propan-2-ylphenyl)methanethiol.
What is the SMILES notation for (2-methyl-5-propan-2-ylphenyl)methanethiol?
The canonical SMILES for (2-methyl-5-propan-2-ylphenyl)methanethiol is Cc1ccc(C(C)C)cc1CS.
What is the InChIKey of (2-methyl-5-propan-2-ylphenyl)methanethiol?
The InChIKey is VLXARJXLQKMUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S/c1-8(2)10-5-4-9(3)11(6-10)7-12/h4-6,8,12H,7H2,1-3H3.
What are the key properties of (2-methyl-5-propan-2-ylphenyl)methanethiol?
(2-methyl-5-propan-2-ylphenyl)methanethiol has a molecular weight of 180.32 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-propan-2-ylphenyl)methanethiol is sourced from PubChem (CID 21131530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).