2-chloro-4-methylsulfanyl-1-pentoxybenzene

C12H17ClOS — CID 91657258

IUPAC2-chloro-4-methylsulfanyl-1-pentoxybenzene
SMILESCCCCCOc1ccc(SC)cc1Cl
InChIInChI=1S/C12H17ClOS/c1-3-4-5-8-14-12-7-6-10(15-2)9-11(12)13/h6-7,9H,3-5,8H2,1-2H3
InChIKeyRSMROAITTJVAGB-UHFFFAOYSA-N
MW244.79 g/mol
LogP4.63
Rot. Bonds6

About 2-chloro-4-methylsulfanyl-1-pentoxybenzene

2-chloro-4-methylsulfanyl-1-pentoxybenzene (PubChem CID 91657258) has the molecular formula C12H17ClOS and a molecular weight of 244.79 g/mol. Its IUPAC name is 2-chloro-4-methylsulfanyl-1-pentoxybenzene.

Molecular Properties

Compound Name2-chloro-4-methylsulfanyl-1-pentoxybenzene
PubChem CID91657258
Molecular FormulaC12H17ClOS
Molecular Weight244.79 g/mol
Exact Mass244.07
IUPAC Name2-chloro-4-methylsulfanyl-1-pentoxybenzene
SMILESCCCCCOc1ccc(SC)cc1Cl
InChIInChI=1S/C12H17ClOS/c1-3-4-5-8-14-12-7-6-10(15-2)9-11(12)13/h6-7,9H,3-5,8H2,1-2H3
InChIKeyRSMROAITTJVAGB-UHFFFAOYSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-chloro-4-octoxyphenyl)sulfanylphenyl]ethanone
CID 118297057
3-chloro-4-nonoxyaniline
CID 43129005
3-chloro-4-pentoxyaniline;hydrochloride
CID 134110655
1,2,3-trichloro-4-pentoxybenzene
CID 101293544
(3-chloro-4-nonoxyphenyl)methanol
CID 63533386
(3-chloro-4-nonoxyphenyl)methanamine
CID 63404558
1,2,3-trichloro-4-octoxybenzene
CID 23191648
1,2,4-trichloro-5-undecoxybenzene
CID 518118
3-chloro-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
CID 63450802
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
2-(3-chloro-4-nonoxyphenyl)ethanamine
CID 63421979
1-(3-chloro-4-hexoxyphenyl)ethanamine
CID 55130353

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylsulfanyl-1-pentoxybenzene?
The IUPAC name of 2-chloro-4-methylsulfanyl-1-pentoxybenzene (CID 91657258) is 2-chloro-4-methylsulfanyl-1-pentoxybenzene.
What is the SMILES notation for 2-chloro-4-methylsulfanyl-1-pentoxybenzene?
The canonical SMILES for 2-chloro-4-methylsulfanyl-1-pentoxybenzene is CCCCCOc1ccc(SC)cc1Cl.
What is the InChIKey of 2-chloro-4-methylsulfanyl-1-pentoxybenzene?
The InChIKey is RSMROAITTJVAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClOS/c1-3-4-5-8-14-12-7-6-10(15-2)9-11(12)13/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of 2-chloro-4-methylsulfanyl-1-pentoxybenzene?
2-chloro-4-methylsulfanyl-1-pentoxybenzene has a molecular weight of 244.79 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylsulfanyl-1-pentoxybenzene is sourced from PubChem (CID 91657258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).