1-chloro-4-(1-deuterio-3-phenylpropyl)sulfanylbenzene

C15H15ClS — CID 11021732

IUPAC1-chloro-4-(1-deuterio-3-phenylpropyl)sulfanylbenzene
SMILES[2H]C(CCc1ccccc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C15H15ClS/c16-14-8-10-15(11-9-14)17-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2/i12D
InChIKeyXHCBETLNPKXRCI-UQBWLURTSA-N
MW263.81 g/mol
LogP5.06
Rot. Bonds5

About 1-chloro-4-(1-deuterio-3-phenylpropyl)sulfanylbenzene

1-chloro-4-(1-deuterio-3-phenylpropyl)sulfanylbenzene (PubChem CID 11021732) has the molecular formula C15H15ClS and a molecular weight of 263.81 g/mol. Its IUPAC name is 1-chloro-4-(1-deuterio-3-phenylpropyl)sulfanylbenzene.

Molecular Properties

Compound Name1-chloro-4-(1-deuterio-3-phenylpropyl)sulfanylbenzene
PubChem CID11021732
Molecular FormulaC15H15ClS
Molecular Weight263.81 g/mol
Exact Mass263.06
IUPAC Name1-chloro-4-(1-deuterio-3-phenylpropyl)sulfanylbenzene
SMILES[2H]C(CCc1ccccc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C15H15ClS/c16-14-8-10-15(11-9-14)17-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2/i12D
InChIKeyXHCBETLNPKXRCI-UQBWLURTSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.81
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-phenylbutylbenzene
CID 141301927
1-bromo-4-(3-phenylpropylsulfanyl)benzene
CID 68820454
1-bromo-4-[2-(4-chlorophenyl)ethylsulfanyl]benzene
CID 164673435
1-chloro-4-[3-(4-chlorophenyl)sulfanylpropylsulfanyl]benzene
CID 12836424
3-(4-benzylsulfanylphenyl)propan-1-ol
CID 156821984
1,4-bis(3-phenylpropyl)benzene
CID 59467322
hafnium;4-phenylbutylbenzene
CID 175889972
methane;4-phenylbutylbenzene
CID 173386802
CID 159131095
CID 159131095
1-chloro-4-[1-(4-chlorophenyl)sulfanyl-2-phenylethyl]sulfanylbenzene
CID 135063510
benzene;3-phenylpropan-1-amine
CID 174865683
(2-chloro-2,2-dideuterioethyl)benzene
CID 101334743

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(1-deuterio-3-phenylpropyl)sulfanylbenzene?
The IUPAC name of 1-chloro-4-(1-deuterio-3-phenylpropyl)sulfanylbenzene (CID 11021732) is 1-chloro-4-(1-deuterio-3-phenylpropyl)sulfanylbenzene.
What is the SMILES notation for 1-chloro-4-(1-deuterio-3-phenylpropyl)sulfanylbenzene?
The canonical SMILES for 1-chloro-4-(1-deuterio-3-phenylpropyl)sulfanylbenzene is [2H]C(CCc1ccccc1)Sc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(1-deuterio-3-phenylpropyl)sulfanylbenzene?
The InChIKey is XHCBETLNPKXRCI-UQBWLURTSA-N. The full InChI is InChI=1S/C15H15ClS/c16-14-8-10-15(11-9-14)17-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2/i12D.
What are the key properties of 1-chloro-4-(1-deuterio-3-phenylpropyl)sulfanylbenzene?
1-chloro-4-(1-deuterio-3-phenylpropyl)sulfanylbenzene has a molecular weight of 263.81 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1-deuterio-3-phenylpropyl)sulfanylbenzene is sourced from PubChem (CID 11021732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).