7-chloro-4-(isocyanatomethyl)-3,4-dihydro-2H-thiochromene

C11H10ClNOS — CID 83843043

IUPAC7-chloro-4-(isocyanatomethyl)-3,4-dihydro-2H-thiochromene
SMILESO=C=NCC1CCSc2cc(Cl)ccc21
InChIInChI=1S/C11H10ClNOS/c12-9-1-2-10-8(6-13-7-14)3-4-15-11(10)5-9/h1-2,5,8H,3-4,6H2
InChIKeyYEWLYTZWOFLTJQ-UHFFFAOYSA-N
MW239.73 g/mol
LogP3.26
Rot. Bonds2

About 7-chloro-4-(isocyanatomethyl)-3,4-dihydro-2H-thiochromene

7-chloro-4-(isocyanatomethyl)-3,4-dihydro-2H-thiochromene (PubChem CID 83843043) has the molecular formula C11H10ClNOS and a molecular weight of 239.73 g/mol. Its IUPAC name is 7-chloro-4-(isocyanatomethyl)-3,4-dihydro-2H-thiochromene.

Molecular Properties

Compound Name7-chloro-4-(isocyanatomethyl)-3,4-dihydro-2H-thiochromene
PubChem CID83843043
Molecular FormulaC11H10ClNOS
Molecular Weight239.73 g/mol
Exact Mass239.02
IUPAC Name7-chloro-4-(isocyanatomethyl)-3,4-dihydro-2H-thiochromene
SMILESO=C=NCC1CCSc2cc(Cl)ccc21
InChIInChI=1S/C11H10ClNOS/c12-9-1-2-10-8(6-13-7-14)3-4-15-11(10)5-9/h1-2,5,8H,3-4,6H2
InChIKeyYEWLYTZWOFLTJQ-UHFFFAOYSA-N
XLogP3.26
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.73
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-(isocyanatomethyl)-6-methoxy-3,4-dihydro-2H-thiochromene
CID 83841981
2-(6,7-dichloro-3,4-dihydro-2H-thiochromen-4-yl)ethanamine
CID 82624140
6-chloro-N-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43232488
1-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]cyclopentan-1-ol
CID 65105744
1-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103958
6-chloro-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538840
2,3-dichloro-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 46656545
2-amino-2-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)ethanol
CID 83912802
6-chloro-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538839
6-chloro-N-[(2,2-dimethylcyclopropyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 114107670
3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]propanamide
CID 43232911
6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43773146

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(isocyanatomethyl)-3,4-dihydro-2H-thiochromene?
The IUPAC name of 7-chloro-4-(isocyanatomethyl)-3,4-dihydro-2H-thiochromene (CID 83843043) is 7-chloro-4-(isocyanatomethyl)-3,4-dihydro-2H-thiochromene.
What is the SMILES notation for 7-chloro-4-(isocyanatomethyl)-3,4-dihydro-2H-thiochromene?
The canonical SMILES for 7-chloro-4-(isocyanatomethyl)-3,4-dihydro-2H-thiochromene is O=C=NCC1CCSc2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-4-(isocyanatomethyl)-3,4-dihydro-2H-thiochromene?
The InChIKey is YEWLYTZWOFLTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNOS/c12-9-1-2-10-8(6-13-7-14)3-4-15-11(10)5-9/h1-2,5,8H,3-4,6H2.
What are the key properties of 7-chloro-4-(isocyanatomethyl)-3,4-dihydro-2H-thiochromene?
7-chloro-4-(isocyanatomethyl)-3,4-dihydro-2H-thiochromene has a molecular weight of 239.73 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(isocyanatomethyl)-3,4-dihydro-2H-thiochromene is sourced from PubChem (CID 83843043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).