(8S,8aR)-8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-2,6,7,8a-tetrahydro-1H-naphthalene

C16H23NS — CID 44567039

IUPAC(8S,8aR)-8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-2,6,7,8a-tetrahydro-1H-naphthalene
SMILESCC1=CC2=C(C(C)C)CC[C@](C)(N=C=S)[C@@H]2CC1
InChIInChI=1S/C16H23NS/c1-11(2)13-7-8-16(4,17-10-18)15-6-5-12(3)9-14(13)15/h9,11,15H,5-8H2,1-4H3/t15-,16+/m1/s1
InChIKeyVAGDKFYBEMENDK-CVEARBPZSA-N
MW261.43 g/mol
LogP4.95
Rot. Bonds2

About (8S,8aR)-8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-2,6,7,8a-tetrahydro-1H-naphthalene

(8S,8aR)-8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-2,6,7,8a-tetrahydro-1H-naphthalene (PubChem CID 44567039) has the molecular formula C16H23NS and a molecular weight of 261.43 g/mol. Its IUPAC name is (8S,8aR)-8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-2,6,7,8a-tetrahydro-1H-naphthalene.

Molecular Properties

Compound Name(8S,8aR)-8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-2,6,7,8a-tetrahydro-1H-naphthalene
PubChem CID44567039
Molecular FormulaC16H23NS
Molecular Weight261.43 g/mol
Exact Mass261.16
IUPAC Name(8S,8aR)-8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-2,6,7,8a-tetrahydro-1H-naphthalene
SMILESCC1=CC2=C(C(C)C)CC[C@](C)(N=C=S)[C@@H]2CC1
InChIInChI=1S/C16H23NS/c1-11(2)13-7-8-16(4,17-10-18)15-6-5-12(3)9-14(13)15/h9,11,15H,5-8H2,1-4H3/t15-,16+/m1/s1
InChIKeyVAGDKFYBEMENDK-CVEARBPZSA-N
XLogP4.95
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-2,6,7,8a-tetrahydro-1H-naphthalene?
The IUPAC name of (8S,8aR)-8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-2,6,7,8a-tetrahydro-1H-naphthalene (CID 44567039) is (8S,8aR)-8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-2,6,7,8a-tetrahydro-1H-naphthalene.
What is the SMILES notation for (8S,8aR)-8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-2,6,7,8a-tetrahydro-1H-naphthalene?
The canonical SMILES for (8S,8aR)-8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-2,6,7,8a-tetrahydro-1H-naphthalene is CC1=CC2=C(C(C)C)CC[C@](C)(N=C=S)[C@@H]2CC1.
What is the InChIKey of (8S,8aR)-8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-2,6,7,8a-tetrahydro-1H-naphthalene?
The InChIKey is VAGDKFYBEMENDK-CVEARBPZSA-N. The full InChI is InChI=1S/C16H23NS/c1-11(2)13-7-8-16(4,17-10-18)15-6-5-12(3)9-14(13)15/h9,11,15H,5-8H2,1-4H3/t15-,16+/m1/s1.
What are the key properties of (8S,8aR)-8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-2,6,7,8a-tetrahydro-1H-naphthalene?
(8S,8aR)-8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-2,6,7,8a-tetrahydro-1H-naphthalene has a molecular weight of 261.43 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-2,6,7,8a-tetrahydro-1H-naphthalene is sourced from PubChem (CID 44567039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).