2-[(2-chlorophenyl)methylsulfanylmethyl]-2-ethylbutane-1-thiol

C14H21ClS2 — CID 103291417

IUPAC2-[(2-chlorophenyl)methylsulfanylmethyl]-2-ethylbutane-1-thiol
SMILESCCC(CC)(CS)CSCc1ccccc1Cl
InChIInChI=1S/C14H21ClS2/c1-3-14(4-2,10-16)11-17-9-12-7-5-6-8-13(12)15/h5-8,16H,3-4,9-11H2,1-2H3
InChIKeyREIKSAVLCKWIIJ-UHFFFAOYSA-N
MW288.91 g/mol
LogP5.31
Rot. Bonds7

About 2-[(2-chlorophenyl)methylsulfanylmethyl]-2-ethylbutane-1-thiol

2-[(2-chlorophenyl)methylsulfanylmethyl]-2-ethylbutane-1-thiol (PubChem CID 103291417) has the molecular formula C14H21ClS2 and a molecular weight of 288.91 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanylmethyl]-2-ethylbutane-1-thiol.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanylmethyl]-2-ethylbutane-1-thiol
PubChem CID103291417
Molecular FormulaC14H21ClS2
Molecular Weight288.91 g/mol
Exact Mass288.08
IUPAC Name2-[(2-chlorophenyl)methylsulfanylmethyl]-2-ethylbutane-1-thiol
SMILESCCC(CC)(CS)CSCc1ccccc1Cl
InChIInChI=1S/C14H21ClS2/c1-3-14(4-2,10-16)11-17-9-12-7-5-6-8-13(12)15/h5-8,16H,3-4,9-11H2,1-2H3
InChIKeyREIKSAVLCKWIIJ-UHFFFAOYSA-N
XLogP5.31
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.91
LogP ≤ 55.31
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

2-[(2-chlorophenyl)methylsulfanylmethyl]-2-propylpentane-1-thiol
CID 103291424
3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanoic acid
CID 103289692
2-ethyl-2-(ethylsulfanylmethyl)butane-1-thiol
CID 14219677
1-chloro-2-(methylsulfanylmethyl)benzene;ethane
CID 162765163
3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanamide
CID 103289753
2-amino-3-[(2-chlorophenyl)methylsulfanyl]-2-phenylpropanenitrile
CID 103289496
1-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]-2-chlorobenzene
CID 103288088
3-[(2-chlorophenyl)methylsulfanyl]-2-methylpropan-1-amine
CID 66226526
2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 79015641
2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 958774
1-[2-(bromomethyl)pentylsulfanylmethyl]-2-chlorobenzene
CID 103288085
1-[(2-chlorophenyl)methylsulfanyl]-N-methylpentan-2-amine
CID 103291082

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanylmethyl]-2-ethylbutane-1-thiol?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanylmethyl]-2-ethylbutane-1-thiol (CID 103291417) is 2-[(2-chlorophenyl)methylsulfanylmethyl]-2-ethylbutane-1-thiol.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanylmethyl]-2-ethylbutane-1-thiol?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanylmethyl]-2-ethylbutane-1-thiol is CCC(CC)(CS)CSCc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanylmethyl]-2-ethylbutane-1-thiol?
The InChIKey is REIKSAVLCKWIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClS2/c1-3-14(4-2,10-16)11-17-9-12-7-5-6-8-13(12)15/h5-8,16H,3-4,9-11H2,1-2H3.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanylmethyl]-2-ethylbutane-1-thiol?
2-[(2-chlorophenyl)methylsulfanylmethyl]-2-ethylbutane-1-thiol has a molecular weight of 288.91 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanylmethyl]-2-ethylbutane-1-thiol is sourced from PubChem (CID 103291417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).