(8-benzylsulfanyl-5-chloro-3,4-dihydro-2H-chromen-4-yl) carbamate

C17H16ClNO3S — CID 175246776

IUPAC(8-benzylsulfanyl-5-chloro-3,4-dihydro-2H-chromen-4-yl) carbamate
SMILESNC(=O)OC1CCOc2c(SCc3ccccc3)ccc(Cl)c21
InChIInChI=1S/C17H16ClNO3S/c18-12-6-7-14(23-10-11-4-2-1-3-5-11)16-15(12)13(8-9-21-16)22-17(19)20/h1-7,13H,8-10H2,(H2,19,20)
InChIKeyJFJKVEZDQUYGRF-UHFFFAOYSA-N
MW349.84 g/mol
LogP4.55
Rot. Bonds4

About (8-benzylsulfanyl-5-chloro-3,4-dihydro-2H-chromen-4-yl) carbamate

(8-benzylsulfanyl-5-chloro-3,4-dihydro-2H-chromen-4-yl) carbamate (PubChem CID 175246776) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is (8-benzylsulfanyl-5-chloro-3,4-dihydro-2H-chromen-4-yl) carbamate.

Molecular Properties

Compound Name(8-benzylsulfanyl-5-chloro-3,4-dihydro-2H-chromen-4-yl) carbamate
PubChem CID175246776
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC Name(8-benzylsulfanyl-5-chloro-3,4-dihydro-2H-chromen-4-yl) carbamate
SMILESNC(=O)OC1CCOc2c(SCc3ccccc3)ccc(Cl)c21
InChIInChI=1S/C17H16ClNO3S/c18-12-6-7-14(23-10-11-4-2-1-3-5-11)16-15(12)13(8-9-21-16)22-17(19)20/h1-7,13H,8-10H2,(H2,19,20)
InChIKeyJFJKVEZDQUYGRF-UHFFFAOYSA-N
XLogP4.55
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-Benzylsulfanyl-5-chloro-4,4-difluoro-2,3-dihydrochromene
CID 138520596
1-chloro-4-propylsulfanyl-9H-xanthene
CID 90376476
[8-Benzylsulfanyl-5-chloro-4-(trideuteriomethyl)-2,3-dihydrochromen-4-yl] acetate
CID 138520497
(5-chloro-8-chlorosulfonyl-3,4-dihydro-2H-chromen-4-yl) carbamate
CID 175246778
[7-(3-chlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253054
[6-(4-chlorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253123

Frequently Asked Questions

What is the IUPAC name of (8-benzylsulfanyl-5-chloro-3,4-dihydro-2H-chromen-4-yl) carbamate?
The IUPAC name of (8-benzylsulfanyl-5-chloro-3,4-dihydro-2H-chromen-4-yl) carbamate (CID 175246776) is (8-benzylsulfanyl-5-chloro-3,4-dihydro-2H-chromen-4-yl) carbamate.
What is the SMILES notation for (8-benzylsulfanyl-5-chloro-3,4-dihydro-2H-chromen-4-yl) carbamate?
The canonical SMILES for (8-benzylsulfanyl-5-chloro-3,4-dihydro-2H-chromen-4-yl) carbamate is NC(=O)OC1CCOc2c(SCc3ccccc3)ccc(Cl)c21.
What is the InChIKey of (8-benzylsulfanyl-5-chloro-3,4-dihydro-2H-chromen-4-yl) carbamate?
The InChIKey is JFJKVEZDQUYGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3S/c18-12-6-7-14(23-10-11-4-2-1-3-5-11)16-15(12)13(8-9-21-16)22-17(19)20/h1-7,13H,8-10H2,(H2,19,20).
What are the key properties of (8-benzylsulfanyl-5-chloro-3,4-dihydro-2H-chromen-4-yl) carbamate?
(8-benzylsulfanyl-5-chloro-3,4-dihydro-2H-chromen-4-yl) carbamate has a molecular weight of 349.84 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-benzylsulfanyl-5-chloro-3,4-dihydro-2H-chromen-4-yl) carbamate is sourced from PubChem (CID 175246776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).