4-chloro-2-propan-2-yl-1-propylbenzene;methanethiol

C13H21ClS — CID 153337592

IUPAC4-chloro-2-propan-2-yl-1-propylbenzene;methanethiol
SMILESCCCc1ccc(Cl)cc1C(C)C.CS
InChIInChI=1S/C12H17Cl.CH4S/c1-4-5-10-6-7-11(13)8-12(10)9(2)3;1-2/h6-9H,4-5H2,1-3H3;2H,1H3
InChIKeyFZHCACABRHQHOV-UHFFFAOYSA-N
MW244.83 g/mol
LogP4.96
Rot. Bonds3

About 4-chloro-2-propan-2-yl-1-propylbenzene;methanethiol

4-chloro-2-propan-2-yl-1-propylbenzene;methanethiol (PubChem CID 153337592) has the molecular formula C13H21ClS and a molecular weight of 244.83 g/mol. Its IUPAC name is 4-chloro-2-propan-2-yl-1-propylbenzene;methanethiol.

Molecular Properties

Compound Name4-chloro-2-propan-2-yl-1-propylbenzene;methanethiol
PubChem CID153337592
Molecular FormulaC13H21ClS
Molecular Weight244.83 g/mol
Exact Mass244.11
IUPAC Name4-chloro-2-propan-2-yl-1-propylbenzene;methanethiol
SMILESCCCc1ccc(Cl)cc1C(C)C.CS
InChIInChI=1S/C12H17Cl.CH4S/c1-4-5-10-6-7-11(13)8-12(10)9(2)3;1-2/h6-9H,4-5H2,1-3H3;2H,1H3
InChIKeyFZHCACABRHQHOV-UHFFFAOYSA-N
XLogP4.96
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.83
LogP ≤ 54.96
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

4-chloro-1-ethyl-2-propylbenzene
CID 144500548
N,N-dimethyl-1-(3-propan-2-yl-4-propylphenyl)methanamine
CID 153362784
(4-chloro-2-propylphenyl)methanol
CID 165125586
4-chloro-2-propylaniline
CID 23348961
(2R)-2-[5-chloro-2-(2-iodoethyl)phenyl]propan-1-amine
CID 118216422
2-(5-chloro-2-propan-2-ylphenyl)butanoic acid
CID 84800690
4-[2-(4-amino-2-propan-2-ylphenyl)ethyl]-3-propan-2-ylaniline
CID 22019812
4-propan-2-yl-1,2-dipropylbenzene
CID 123478662
1-ethyl-2-methyl-5-propan-2-yl-4-propylbenzene
CID 123747776
(3-propan-2-yl-4-propylphenyl) 2-methylprop-2-enoate
CID 150431295
2-(4-ethoxy-2-propan-2-ylphenyl)ethanamine
CID 82054124
2-[4-chloro-2,6-di(propan-2-yl)phenyl]ethanethiol
CID 155577838

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-propan-2-yl-1-propylbenzene;methanethiol?
The IUPAC name of 4-chloro-2-propan-2-yl-1-propylbenzene;methanethiol (CID 153337592) is 4-chloro-2-propan-2-yl-1-propylbenzene;methanethiol.
What is the SMILES notation for 4-chloro-2-propan-2-yl-1-propylbenzene;methanethiol?
The canonical SMILES for 4-chloro-2-propan-2-yl-1-propylbenzene;methanethiol is CCCc1ccc(Cl)cc1C(C)C.CS.
What is the InChIKey of 4-chloro-2-propan-2-yl-1-propylbenzene;methanethiol?
The InChIKey is FZHCACABRHQHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl.CH4S/c1-4-5-10-6-7-11(13)8-12(10)9(2)3;1-2/h6-9H,4-5H2,1-3H3;2H,1H3.
What are the key properties of 4-chloro-2-propan-2-yl-1-propylbenzene;methanethiol?
4-chloro-2-propan-2-yl-1-propylbenzene;methanethiol has a molecular weight of 244.83 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-propan-2-yl-1-propylbenzene;methanethiol is sourced from PubChem (CID 153337592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).